494311
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -1.0879   -0.9677    0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.3508   -0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.3125    0.5031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7913    1.9271    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0772   -0.4875   -0.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5472    0.8205   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    1.1495    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    1.8676    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.8381   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709    3.2984   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -1.9703    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -0.3252   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.1851    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -2.6258    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -0.8871    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    1.8001    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -1.2514   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.7102   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.1632   -1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    1.7240    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    1.1685    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    1.3299    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    2.8723    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    3.5247   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977    3.3382   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    4.0882    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.6642    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -2.8299    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -2.3020   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -0.7218   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    0.4954   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -2.8792    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -3.2609   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785   -2.7926   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
494311

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
41
84
63
83
55
36
53
29
70
17
80
39
81
16
76
47
26
31
6
7
85
64
9
28
3
42
73
23
11
45
50
49
72
15
24
66
71
79
35
54
33
44
34
14
25
65
4
13
75
56
74
57
19
27
82
48
22
32
12
51
58
62
43
69
5
68
67
38
52
77
37
61
2
46
59
40
21
78
60
10
20
18
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
3 0.14
30 0.15
31 0.15
5 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00078AE700000029

>  <PUBCHEM_MMFF94_ENERGY>
42.6548

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17476921723710049377
12138202 78 18269545190750379600
12138202 97 17908431251231341900
12423570 1 15024632617540957276
12716301 132 18050266099430900393
12716758 59 17980473469391890466
12725867 57 18267017443561651733
14115302 16 18189895318651303966
14817 1 12041939050783038861
15852999 172 17551220771307226158
161256 15 18271523199468411144
16945 1 18337391522035852332
17990270 104 18048872185059046979
18186145 218 11170174437535013907
20645476 183 17758693147943313638
20645477 70 17543621385345215831
20708731 107 17834687362749150023
20711985 344 18336820879869844121
20871998 22 18339639061220907147
21501502 16 18341051835173938888
23419403 2 17199909394097714641
23557571 272 18129665188963964676
23559900 14 17767673963948029282
2748010 2 18340756156650417189
3071541 236 17908134383155158818
3250762 1 18341033152124509624
576247 118 18130243617330804454
7364860 26 17835529597441081407
81228 2 18270127794421114289

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.23
3.14
1.11
1.04
1.29
-0.06
-3.63
-0.59
-1.87
0.18
0.45
0.33
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.21

>  <PUBCHEM_SHAPE_VOLUME>
163.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
